Julie Polášková defended her diploma thesis, congratulations!
Topic: Approximate modeling of TiO2 nanotubes
Abstract: This master thesis is based on creating computer models of titanium dioxide (TiO2) nanotubes and testing approximate methods which describe their electronic structure well. Recent applications of TiO2 nanotubes in hierarchical nanostructures for photocatalytic processes were considered as an inspiration for this thesis.
The aim of the theoretical part is to find TiO2 nanotube structures (type of bulk, surface) used in experiments in photocatalytic processes, solar cells, etc. The next aim is a list
and description of calculation methods used in the modeling area (DFT, DFTB, and other semi-empirical methods) and their accuracy. It is also necessary to find the ways of rolling nanotubes, and values of band gap provided by various calculation methods.
The main aims of the calculation part are the calculation of band gap, and visualization
of the band structure of TiO2 (anatase, rutile, brookite) – firstly for bulk structures, then
for different surfaces generated from mentioned TiO2 bulks, and for created nanotubes
in the end.